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US11414402, Example 19

E3L027180
Internal ID: BDB027180
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB027180/BDB027180.sdf
Basic Properties
Compound ID
E3L027180
Internal ID
BDB027180
Molecular formula
C17H15F3N4O3S
Molecular weight
412.393000
Exact mass
412.081696
XLogP
2.7264
TPSA
95.3200
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
KWAQJZBRETZPOX-UHFFFAOYSA-N
SMILES
N#CN1CCC(NS(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)C1
Aliases
BDBM565105 (preferred) US11414402, Example 19 (source_name) BDBM565105 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09936 UCHL1
Ubiquitin carboxyl-terminal hydrolase isozyme L1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM565105 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM565105 Open - 10.7270/Q2P55RQZ
PubChem CID137352239 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CN1CCC(NS(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027180/BDB027180.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027180/BDB027180.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027180/BDB027180.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027180/BDB027180.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027180/BDB027180.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM565105 IC50 550 nM Moderate DOI: 10.7270/Q2P55RQZ 1